N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide

C19H29F3N4O2 — CID 171493617

IUPACN-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide
SMILESCCCCN(CCC)C(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C19H29F3N4O2/c1-4-6-11-26(10-5-2)15(27)9-12-25(3)14-8-7-13-16(19(20,21)22)18(28)24-23-17(13)14/h14H,4-12H2,1-3H3,(H,24,28)
InChIKeyOBLFGUKJLGDQTG-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.14
Rot. Bonds9

About N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide

N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide (PubChem CID 171493617) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide.

Molecular Properties

Compound NameN-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide
PubChem CID171493617
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC NameN-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide
SMILESCCCCN(CCC)C(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C19H29F3N4O2/c1-4-6-11-26(10-5-2)15(27)9-12-25(3)14-8-7-13-16(19(20,21)22)18(28)24-23-17(13)14/h14H,4-12H2,1-3H3,(H,24,28)
InChIKeyOBLFGUKJLGDQTG-UHFFFAOYSA-N
XLogP3.14
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492768
7-[[3-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492854
3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide
CID 171492873
3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492894
N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;1-cyclopropylethanone
CID 171492977
7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylcyclopropanecarboxamide
CID 171492996
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493050
(2R)-2-amino-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493060
butane;N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide
CID 171493205
3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propyl-N-[5-[(2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]pentyl]propanamide
CID 171493244
7-[[3-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493273
(2S)-2-amino-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493298

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide?
The IUPAC name of N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide (CID 171493617) is N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide.
What is the SMILES notation for N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide?
The canonical SMILES for N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide is CCCCN(CCC)C(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide?
The InChIKey is OBLFGUKJLGDQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-4-6-11-26(10-5-2)15(27)9-12-25(3)14-8-7-13-16(19(20,21)22)18(28)24-23-17(13)14/h14H,4-12H2,1-3H3,(H,24,28).
What are the key properties of N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide?
N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide has a molecular weight of 402.46 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide is sourced from PubChem (CID 171493617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).